7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C29H35Cl2N3O5 — CID 146193011

IUPAC7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Cl)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N4CC(OC5CC5)C4)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C29H35Cl2N3O5/c1-15-10-23(30)22(28(36)33-15)12-32-27(35)21-11-24(31)26-25(16(21)2)38-29(3,39-26)17-4-6-18(7-5-17)34-13-20(14-34)37-19-8-9-19/h10-11,17-20H,4-9,12-14H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyVCUBOIQTKFYDJW-UHFFFAOYSA-N
MW576.52 g/mol
LogP5.14
Rot. Bonds7

About 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 146193011) has the molecular formula C29H35Cl2N3O5 and a molecular weight of 576.52 g/mol. Its IUPAC name is 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID146193011
Molecular FormulaC29H35Cl2N3O5
Molecular Weight576.52 g/mol
Exact Mass575.20
IUPAC Name7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Cl)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N4CC(OC5CC5)C4)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C29H35Cl2N3O5/c1-15-10-23(30)22(28(36)33-15)12-32-27(35)21-11-24(31)26-25(16(21)2)38-29(3,39-26)17-4-6-18(7-5-17)34-13-20(14-34)37-19-8-9-19/h10-11,17-20H,4-9,12-14H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyVCUBOIQTKFYDJW-UHFFFAOYSA-N
XLogP5.14
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

DS-3201b
CID 126481870
Valemetostat (DS-3201)
CID 91886033
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 146200909
Tulmimetostat
CID 155590998
US11274095, Example 1
CID 164515115
US11274095, Example 6-Enantiomer-1
CID 164515120
US11274095, Example 7-Enantiomer-1
CID 164515121
US11274095, Example 10
CID 164515124
US11274095, Example 11-isomer-1
CID 164515125
US11274095, Example 12
CID 164515126
US11274095, Example 13
CID 164515127
US11274095, Example 16-Enantiomer-1
CID 164515129

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 146193011) is 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1cc(Cl)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N4CC(OC5CC5)C4)CC2)O3)c(=O)[nH]1.
What is the InChIKey of 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is VCUBOIQTKFYDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5/c1-15-10-23(30)22(28(36)33-15)12-32-27(35)21-11-24(31)26-25(16(21)2)38-29(3,39-26)17-4-6-18(7-5-17)34-13-20(14-34)37-19-8-9-19/h10-11,17-20H,4-9,12-14H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 576.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 146193011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).